Geometry & MOs

Info

ID:	68105
PubChem CID:	46507757
Reduced:	ClSO2N5H18C22 (1)
Stoich.:	ABC2D5E18F22 (1)
Weight, g/mol:	477.147075
ΔH_f, kcal/mol:	33.01
Dipole, Da:	6.93
IP(EA), eV:	-8.98(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C2=CN3C(=NN=C3SCC(=O)NC4=CC=CC=C4Cl)C=C2

DOS

IR

Vibrations